ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate

C22H27BrN2O5 — CID 45479839

IUPACethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate
SMILESCCCCN1CC(=O)N2[C@@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O
InChIInChI=1S/C22H27BrN2O5/c1-4-6-9-24-11-17(26)25-19-14-10-13(23)7-8-16(14)30-12-15(19)18(20(27)29-5-2)22(25,3)21(24)28/h7-8,10,15,18-19H,4-6,9,11-12H2,1-3H3/t15-,18-,19-,22-/m1/s1
InChIKeyQROJOVPXRBNNRL-CIVUBGFFSA-N
MW479.37 g/mol
LogP2.92
Rot. Bonds5

About ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate

ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate (PubChem CID 45479839) has the molecular formula C22H27BrN2O5 and a molecular weight of 479.37 g/mol. Its IUPAC name is ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate
PubChem CID45479839
Molecular FormulaC22H27BrN2O5
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC Nameethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate
SMILESCCCCN1CC(=O)N2[C@@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O
InChIInChI=1S/C22H27BrN2O5/c1-4-6-9-24-11-17(26)25-19-14-10-13(23)7-8-16(14)30-12-15(19)18(20(27)29-5-2)22(25,3)21(24)28/h7-8,10,15,18-19H,4-6,9,11-12H2,1-3H3/t15-,18-,19-,22-/m1/s1
InChIKeyQROJOVPXRBNNRL-CIVUBGFFSA-N
XLogP2.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate (CID 45479839) is ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate is CCCCN1CC(=O)N2[C@@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O.
What is the InChIKey of ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is QROJOVPXRBNNRL-CIVUBGFFSA-N. The full InChI is InChI=1S/C22H27BrN2O5/c1-4-6-9-24-11-17(26)25-19-14-10-13(23)7-8-16(14)30-12-15(19)18(20(27)29-5-2)22(25,3)21(24)28/h7-8,10,15,18-19H,4-6,9,11-12H2,1-3H3/t15-,18-,19-,22-/m1/s1.
What are the key properties of ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 479.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,10R,11S,12R)-4-bromo-14-butyl-12-methyl-13,16-dioxo-8-oxa-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 45479839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).